Materials Data on RbLi3S2O9 by Materials Project

Abstract

RbLi3S2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.93 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.87–2.17 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.49 Å) and two longer (1.54 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Li and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to one Rb, one Li, and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Li and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li and one O atom.